Related papers: Molecular propensity as a driver for explorative r…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
We present a systematic mathematical analysis of the qualitative steady-state response to rate perturbations in large classes of reaction networks. This includes multimolecular reactions and allows for catalysis, enzymatic reactions,…
There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generalizability, and interpretability of the recently proposed…
Quantum theory, originally proposed as a physical theory to describe the motions of microscopic particles, has been applied to various non-physics domains involving human cognition and decision-making that are inherently uncertain and…
We discuss three different aspects of the quantum dynamics of bio-molecular systems and more generally complex networks in the presence of strongly coupled environments. Firstly, we make a case for the systematic study of fundamental…
A method to calculate reactions in quantum mechanics is outlined. It is advantageous, in particular, in problems with many open channels of various nature i.e. when energy is not low. In the method there is no need to specify reaction…
Recent progress in machine learning has sparked increased interest in utilizing this technology to predict the outcomes of chemical reactions. The ultimate aim of such endeavors is to develop a universal model that can predict products for…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental…
Quantum criticality is the intriguing possibility offered by the laws of quantum mechanics when the wave function of a many-particle physical system is forced to evolve continuously between two distinct, competing ground states. This…
It is proposed that nuclear (or electron) spins in a trapped molecule would be well isolated from the environment and the state of each spin can be measured by means of mechanical detection of magnetic resonance. Therefore molecular traps…
Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are…
Quantum computation is based on implementing selected unitary transformations which represent algorithms. A generalized optimal control theory is used to find the driving field that generates a prespecified unitary transformation. The…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
A rigorous general definition of quantum probability is given, which is valid for elementary events and for composite events, for operationally testable measurements as well as for inconclusive measurements, and also for non-commuting…
Accurate predictions of reactive mixing are critical for many Earth and environmental science problems. To investigate mixing dynamics over time under different scenarios, a high-fidelity, finite-element-based numerical model is built to…
Reactions forming a pathway can be rewritten by making explicit the different molecular components involved in them. A molecular component represents a biological entity (e.g. a protein) in all its states (free, bound, degraded, etc.). In…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Several of NASA missions (TESS, JWST, WFIRST, etc.) and mission concepts (LUVOIR, HabEx, and OST) emphasize the exploration and characterization of exoplanets, and the study of the interstellar medium. We anticipate that a much broader set…
Quantum computing algorithms require that the quantum register be initially present in a superposition state. To achieve this, we consider the practical problem of creating a coherent superposition state of several qubits. Owing to…